1-(4-nitrophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid; acetic acid

• ChemBase ID: 186746
• Molecular Formular: C20H19N3O6
• Molecular Mass: 397.38136
• Monoisotopic Mass: 397.12738534
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1ccc([N+](=O)[O-])cc1)C(=O)O.C(=O)(O)C
• Canonical SMILES: OC(=O)C1NC(c2ccc(cc2)[N+](=O)[O-])c2c(C1)c1ccccc1[nH]2.CC(=O)O
• InChI: InChI=1S/C18H15N3O4.C2H4O2/c22-18(23)15-9-13-12-3-1-2-4-14(12)19-17(13)16(20-15)10-5-7-11(8-6-10)21(24)25;1-2(3)4/h1-8,15-16,19-20H,9H2,(H,22,23);1H3,(H,3,4)
• InChIKey: QVRLODVHINJNPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid; acetic acid
• IUPAC Traditional name: 1-(4-nitrophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid; acetic acid

Database IDs

• PubChem SID: 164242656
• PubChem CID: 52993480

CALCULATED PROPERTIES

• Acid pKa: 1.1931158
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.536289
• LogD (pH = 7.4): 0.452162
• Log P: 0.5370776
• Molar Refractivity: 91.017 cm^3
• Polarizability: 35.643883 Å^3
• Polar Surface Area: 110.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: CH3COOH
• Classification: Derivatives & analogs of Natural Compounds